(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18N4O5S3 — CID 70361721

About (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70361721) has the molecular formula C15H18N4O5S3 and a molecular weight of 430.53 g/mol. Its IUPAC name is (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70361721
• Molecular Formula: C15H18N4O5S3
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.04
• IUPAC Name: (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12
• InChI: InChI=1S/C15H18N4O5S3/c1-15(2,3)24-14(23)17-9-11(20)19-10(13(21)22)7(6-26-12(9)19)5-25-8-4-16-18-27-8/h4,9,12H,5-6H2,1-3H3,(H,17,23)(H,21,22)/t9?,12-/m1/s1
• InChIKey: YTMTUKYACPGHHY-FFFFSGIJSA-N
• XLogP: 1.78
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70361721) is (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12.

What is the InChIKey of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YTMTUKYACPGHHY-FFFFSGIJSA-N. The full InChI is InChI=1S/C15H18N4O5S3/c1-15(2,3)24-14(23)17-9-11(20)19-10(13(21)22)7(6-26-12(9)19)5-25-8-4-16-18-27-8/h4,9,12H,5-6H2,1-3H3,(H,17,23)(H,21,22)/t9?,12-/m1/s1.

What are the key properties of (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 430.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70361721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).